N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 532250
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c12n(cc(n1)CCNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)ccs2
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C21H23N5O3S/c1-28-17-5-2-15(3-6-17)4-8-19-24-25-20(29-19)9-7-18(27)22-11-10-16-14-26-12-13-30-21(26)23-16/h2-3,5-6,12-14H,4,7-11H2,1H3,(H,22,27)
• InChIKey: KNBBZOJPGGLZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.748451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4071965
• LogD (pH = 7.4): 1.4263611
• Log P: 1.4266111
• 摩尔折射率: 125.5075 cm^3
• 极化性: 42.79069 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.61
• LOG S: -5.59
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 9